1-[(2-chlorophenyl)methyl]-2-(prop-2-enoxymethyl)aziridine

C13H16ClNO — CID 11557736

IUPAC1-[(2-chlorophenyl)methyl]-2-(prop-2-enoxymethyl)aziridine
SMILESC=CCOCC1CN1Cc1ccccc1Cl
InChIInChI=1S/C13H16ClNO/c1-2-7-16-10-12-9-15(12)8-11-5-3-4-6-13(11)14/h2-6,12H,1,7-10H2
InChIKeyIOJWQROLZDSMGG-UHFFFAOYSA-N
MW237.73 g/mol
LogP2.73
Rot. Bonds6

About 1-[(2-chlorophenyl)methyl]-2-(prop-2-enoxymethyl)aziridine

1-[(2-chlorophenyl)methyl]-2-(prop-2-enoxymethyl)aziridine (PubChem CID 11557736) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-2-(prop-2-enoxymethyl)aziridine.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-2-(prop-2-enoxymethyl)aziridine
PubChem CID11557736
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name1-[(2-chlorophenyl)methyl]-2-(prop-2-enoxymethyl)aziridine
SMILESC=CCOCC1CN1Cc1ccccc1Cl
InChIInChI=1S/C13H16ClNO/c1-2-7-16-10-12-9-15(12)8-11-5-3-4-6-13(11)14/h2-6,12H,1,7-10H2
InChIKeyIOJWQROLZDSMGG-UHFFFAOYSA-N
XLogP2.73
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[(2-chlorophenyl)methyl]-2-(2-methylpropyl)-5-propan-2-ylpiperazine
CID 64837878
1-[(2-chlorophenyl)methyl]-5-ethenylpyrrolidin-2-one
CID 22163961
(5S)-1-[(2-chlorophenyl)methyl]-5-ethenylpyrrolidin-2-one
CID 56976994
[1-[(2-chlorophenyl)methyl]piperidin-2-yl]methanamine
CID 43187060
1-[(2-chlorophenyl)methyl]pyrrolidine-3-carbaldehyde
CID 102548694
[3-[(2-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 115009445
methyl 1-[(2-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 112632963
3-azido-1-[(2-chlorophenyl)methyl]azetidine
CID 121200161
(1S,2R)-2-(2-chlorophenyl)-1-(prop-2-enoxymethyl)spiro[2.4]heptane-4,7-dione
CID 134820691
1-[(2-chlorophenyl)methyl]azepane
CID 17017924
3-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane
CID 175322165
3-chloro-1-[(2-chlorophenyl)methyl]pyrrolidine
CID 63388048

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-2-(prop-2-enoxymethyl)aziridine?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-2-(prop-2-enoxymethyl)aziridine (CID 11557736) is 1-[(2-chlorophenyl)methyl]-2-(prop-2-enoxymethyl)aziridine.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-2-(prop-2-enoxymethyl)aziridine?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-2-(prop-2-enoxymethyl)aziridine is C=CCOCC1CN1Cc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-2-(prop-2-enoxymethyl)aziridine?
The InChIKey is IOJWQROLZDSMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-2-7-16-10-12-9-15(12)8-11-5-3-4-6-13(11)14/h2-6,12H,1,7-10H2.
What are the key properties of 1-[(2-chlorophenyl)methyl]-2-(prop-2-enoxymethyl)aziridine?
1-[(2-chlorophenyl)methyl]-2-(prop-2-enoxymethyl)aziridine has a molecular weight of 237.73 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-2-(prop-2-enoxymethyl)aziridine is sourced from PubChem (CID 11557736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).